In-Silico Structure database (LMISSD)

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LM IDLMSP0503AP03
Common Name-
Systematic NameGalNAcβ1-4(Galα1-3Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1647.9447 (neutral)    Calculate m/z:
FormulaC78H141N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)44260606
InChIKeyDDLSBKBZUSVKIG-XTPZJUNSSA-N
InChIInChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(9
1)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)63(98)6
9(52(41-86)108-75)111-78-67(102)72(70(53(42-87)109-78)112-73-55(79-44(3)88)60(95
)57(92)48(37-82)104-73)114-74-56(80-45(4)89)61(96)68(51(40-85)107-74)110-77-66(1
01)71(59(94)50(39-84)106-77)113-76-64(99)62(97)58(93)49(38-83)105-76/h33,35,46-5
3,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-3
3+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62-,63+,64?,65?,
66?,67?,68+,69+,70-,71-,72+,73-,74-,75+,76-,77-,78-/m0/s1
SMILESCC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O[C@@H
]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2NC(C)=O)C(
O)[C@@H](OC1CO)O[C@@H]1C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C
=C/CCCCCCCCCCCCC)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms114Rings6Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1596.31Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP9.51Molar
Refractivity
422.83